1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea

C23H26FN5OS2 — CID 5040698

About 1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea

1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 5040698) has the molecular formula C23H26FN5OS2 and a molecular weight of 471.63 g/mol. Its IUPAC name is 1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea
• PubChem CID: 5040698
• Molecular Formula: C23H26FN5OS2
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.16
• IUPAC Name: 1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea
• SMILES: CSc1ccc(NC(=O)NCC2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1
• InChI: InChI=1S/C23H26FN5OS2/c1-31-20-8-6-19(7-9-20)26-22(30)25-15-17-10-12-29(13-11-17)23-27-21(28-32-23)14-16-2-4-18(24)5-3-16/h2-9,17H,10-15H2,1H3,(H2,25,26,30)
• InChIKey: LGCCQHHKZQBIGO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea?

The IUPAC name of 1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea (CID 5040698) is 1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea.

What is the SMILES notation for 1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea?

The canonical SMILES for 1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)NCC2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1.

What is the InChIKey of 1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea?

The InChIKey is LGCCQHHKZQBIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5OS2/c1-31-20-8-6-19(7-9-20)26-22(30)25-15-17-10-12-29(13-11-17)23-27-21(28-32-23)14-16-2-4-18(24)5-3-16/h2-9,17H,10-15H2,1H3,(H2,25,26,30).

What are the key properties of 1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea?

1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 471.63 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 5040698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).